2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide

C15H15BrIN3O2 — CID 110926869

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)c2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C15H14BrN3O2.HI/c16-12-6-10(7-13-14(12)21-9-20-13)8-18-15(17)19-11-4-2-1-3-5-11;/h1-7H,8-9H2,(H3,17,18,19);1H
InChIKeyQPCWCZZJAHIBOH-UHFFFAOYSA-N
MW476.11 g/mol
LogP3.72
Rot. Bonds3

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110926869) has the molecular formula C15H15BrIN3O2 and a molecular weight of 476.11 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID110926869
Molecular FormulaC15H15BrIN3O2
Molecular Weight476.11 g/mol
Exact Mass474.94
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)c2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C15H14BrN3O2.HI/c16-12-6-10(7-13-14(12)21-9-20-13)8-18-15(17)19-11-4-2-1-3-5-11;/h1-7H,8-9H2,(H3,17,18,19);1H
InChIKeyQPCWCZZJAHIBOH-UHFFFAOYSA-N
XLogP3.72
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 119120678
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
2-benzyl-1-phenylguanidine
CID 12910062
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 111082367
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
CID 111082335
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide (CID 110926869) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\Cc1cc(Br)c2c(c1)OCO2)Nc1ccccc1.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is QPCWCZZJAHIBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2.HI/c16-12-6-10(7-13-14(12)21-9-20-13)8-18-15(17)19-11-4-2-1-3-5-11;/h1-7H,8-9H2,(H3,17,18,19);1H.
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide?
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 476.11 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110926869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).